[2-(4,4-difluoropiperidin-1-yl)-5-methylsulfonylphenyl]-[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone

C23H22F3N5O3S — CID 118479006

IUPAC[2-(4,4-difluoropiperidin-1-yl)-5-methylsulfonylphenyl]-[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
SMILESCS(=O)(=O)c1ccc(N2CCC(F)(F)CC2)c(C(=O)N2Cc3cn(-c4cncc(F)c4)nc3C2)c1
InChIInChI=1S/C23H22F3N5O3S/c1-35(33,34)18-2-3-21(29-6-4-23(25,26)5-7-29)19(9-18)22(32)30-12-15-13-31(28-20(15)14-30)17-8-16(24)10-27-11-17/h2-3,8-11,13H,4-7,12,14H2,1H3
InChIKeyGIRFLANIOVOTNP-UHFFFAOYSA-N
MW505.52 g/mol
LogP3.20
Rot. Bonds4

About [2-(4,4-difluoropiperidin-1-yl)-5-methylsulfonylphenyl]-[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone

[2-(4,4-difluoropiperidin-1-yl)-5-methylsulfonylphenyl]-[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone (PubChem CID 118479006) has the molecular formula C23H22F3N5O3S and a molecular weight of 505.52 g/mol. Its IUPAC name is [2-(4,4-difluoropiperidin-1-yl)-5-methylsulfonylphenyl]-[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone.

Molecular Properties

Compound Name[2-(4,4-difluoropiperidin-1-yl)-5-methylsulfonylphenyl]-[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
PubChem CID118479006
Molecular FormulaC23H22F3N5O3S
Molecular Weight505.52 g/mol
Exact Mass505.14
IUPAC Name[2-(4,4-difluoropiperidin-1-yl)-5-methylsulfonylphenyl]-[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
SMILESCS(=O)(=O)c1ccc(N2CCC(F)(F)CC2)c(C(=O)N2Cc3cn(-c4cncc(F)c4)nc3C2)c1
InChIInChI=1S/C23H22F3N5O3S/c1-35(33,34)18-2-3-21(29-6-4-23(25,26)5-7-29)19(9-18)22(32)30-12-15-13-31(28-20(15)14-30)17-8-16(24)10-27-11-17/h2-3,8-11,13H,4-7,12,14H2,1H3
InChIKeyGIRFLANIOVOTNP-UHFFFAOYSA-N
XLogP3.20
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.52
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(4,4-Difluoropiperidin-1-yl)-5-methylsulfonylphenyl]-[2-(2-methylpyridin-4-yl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 118478933
[2-(3-Fluorophenyl)-5-methylsulfonylphenyl]-[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 118479034
[2-(3-Fluorophenyl)-5-methylsulfonylphenyl]-[2-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 118479229
[2-(4,4-Difluoropiperidin-1-yl)-5-methylsulfonylphenyl]-[2-(2-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 118479293
[2-(2-Fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[2-(3-fluorophenyl)-5-methylsulfonylphenyl]methanone
CID 118479452
2-{[(3R,6R)-6-methyl-1-{[2-(2H-1,2,3-triazol-2-yl)phenyl]carbonyl}piperidin-3-yl]sulfanyl}-5-(trifluoromethyl)pyridine
CID 118167440
[4-(3-Fluorophenyl)sulfonylpiperazin-1-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone
CID 16297229
[4-(2-Fluorophenyl)sulfonylpiperazin-1-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone
CID 16296668
(4-((2-Fluorophenyl)sulfonyl)piperazin-1-yl)(pyrazolo[1,5-a]pyridin-3-yl)methanone
CID 71797921
4-methylsulfonyl-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]benzamide
CID 177049863
4-methylsulfonyl-N-[(4R)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]benzamide
CID 177296264
3-methylsulfonyl-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]benzamide
CID 177893243

Frequently Asked Questions

What is the IUPAC name of [2-(4,4-difluoropiperidin-1-yl)-5-methylsulfonylphenyl]-[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone?
The IUPAC name of [2-(4,4-difluoropiperidin-1-yl)-5-methylsulfonylphenyl]-[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone (CID 118479006) is [2-(4,4-difluoropiperidin-1-yl)-5-methylsulfonylphenyl]-[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone.
What is the SMILES notation for [2-(4,4-difluoropiperidin-1-yl)-5-methylsulfonylphenyl]-[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone?
The canonical SMILES for [2-(4,4-difluoropiperidin-1-yl)-5-methylsulfonylphenyl]-[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone is CS(=O)(=O)c1ccc(N2CCC(F)(F)CC2)c(C(=O)N2Cc3cn(-c4cncc(F)c4)nc3C2)c1.
What is the InChIKey of [2-(4,4-difluoropiperidin-1-yl)-5-methylsulfonylphenyl]-[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone?
The InChIKey is GIRFLANIOVOTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O3S/c1-35(33,34)18-2-3-21(29-6-4-23(25,26)5-7-29)19(9-18)22(32)30-12-15-13-31(28-20(15)14-30)17-8-16(24)10-27-11-17/h2-3,8-11,13H,4-7,12,14H2,1H3.
What are the key properties of [2-(4,4-difluoropiperidin-1-yl)-5-methylsulfonylphenyl]-[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone?
[2-(4,4-difluoropiperidin-1-yl)-5-methylsulfonylphenyl]-[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone has a molecular weight of 505.52 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,4-difluoropiperidin-1-yl)-5-methylsulfonylphenyl]-[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone is sourced from PubChem (CID 118479006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).